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I'm a Senior Research Fellow at S.N. Bose National Centre for Basic Sciences (S.N.B.N.C.B.S.). Currently doing my Ph.D. under the supervision of Dr. Suman Chakrabarty in the Department of Chemical and Biological Sciences.
I've been pretty interested in advanced and enhanced simulation techniques to calculate free energy of reactions as well as various order parameters to capture structure ordering of mostly water molecules under different circumstances.
S.N.B.N.C.B.S., Kolkata
S.N.B.N.C.B.S., Kolkata
Midnapore College (Autonomous), Midnapore
Ananda Nagar Srinath Vidyapith, Anikola
Developing path-resolved frameworks for weighted ensemble (WE) simulations to efficiently extract kinetic observables from rare-event dynamics.
Studying nucleation kinetics and structural ordering in clathrate hydrates and ice. Investigating methane hydrate growth in the presence of alcohols and osmolytes using Steinhardt order parameters and enhanced sampling techniques.
Developed IceCoder, a Variational Autoencoder framework for automated identification and classification of ice polymorphs directly from molecular simulation trajectories. Published in J. Chem. Theory Comput. (2025).
Created PathGennie, a direction-guided adaptive sampling algorithm for rapid generation of rare-event pathways using ultrashort monitored trajectories. Published in J. Chem. Theory Comput. (2025).
Comparative analysis of molecular representations and machine learning methods for transferable prediction of solvation free energy. Investigating how to build accurate yet efficient implicit solvent models.
Computational study of efficient light harvesting in self-assembled organic luminescent nanotubes, combining MD simulations with experimental characterization. Published in Chemical Science (2023).
Total citations: 24 • h-index: 3 • Google Scholar
D Maity, S Shahid, S Chakrabarty — J. Chem. Theory Comput., 2025
D Maity, S Chakrabarty — J. Chem. Theory Comput., 2025
D Maity, S Chakrabarty — Research Square, 2025
SK Bhaumik, D Maity, I Basu, S Chakrabarty, S Banerjee — Chemical Science, 2023
R Sahoo, D Maity, DS Shankar Rao, S Chakrabarty, CV Yelamaggad, SK Prasad — Physical Review E, 2022
GROMACS • OpenMM • PLUMED • Metadynamics • FEP / TI / MBAR
PyTorch • PointNet • Graph Neural Networks • scikit-learn • Phase classification
Python • C/C++ • Bash • NumPy • MDAnalysis • SciPy • SLURM / HPC
Senior Research Fellowship (SRF) • Junior Research Fellowship (JRF), Govt. of India
A complete record of my academic background, research experience, publications, and technical skills as a Senior Research Fellow at S.N.B.N.C.B.S.
